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active space methods 1density functional embedding 1quantum computing 1qubit Hamiltonians 1surface catalysis 1

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quant-ph2026

Embedded quantum computing for many-body surface reaction

Dedong Wan, Xiaopeng Li, Yi Fan +3

The paper presents QC-DFET, a quantum‑computing density‑functional embedding framework that maps surface‑reaction active spaces onto compact qubit Hamiltonians and uses measurement…